Molecule Details

WIL-UNI-d4749f31-10 View Submission
Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1
Molecular Properties
SMILES:
Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1
MW: 325.1
Fraction sp3: 0.19
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 63.7
cLogP: 2.59
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-07-29

Cc1cn2c(CNC(=O)c3ccc4nccnc4c3)c(C)nc2s1

WIL-UNI-2a57d06c-12
0.489

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CC(C)CC(NC(=O)c1cnn2ccccc12)c1ncnn1C

MAT-POS-ea426761-29
0.379

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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12

MAR-TRE-c8530538-86
0.347

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O=C(NCc1cnn2ccccc12)c1cccnc1OCCO

BAR-COM-4e090d3a-40
0.307

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnn2ccccc12

BEN-DND-02317c5c-10
0.295

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O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.268

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O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.267

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Cc1nc(C)c(CC(=O)NCc2cccn3nccc23)c(=O)[nH]1

MAR-TRE-c8530538-8
0.260

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.250

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O=C(NCc1cccn2nccc12)c1cnc(C2CC2)[nH]c1=O

MAR-TRE-c8530538-21
0.245

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O=C(NS(=O)(=O)c1nc(C(=O)O)n2ccccc12)c1cncnc1

MAR-TRE-a9136c7b-41
0.242

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COc1c(Cl)cc(Cl)c2c1C(C(=O)Nc1cnn3ccccc13)CC2

JUL-TUD-06b2044f-13
0.239

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.236

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.232

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O=C(Nc1cnn2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dd2a8363-2
0.232

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O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.228

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Cn1ncc2c(=O)[nH]c(NNC(=O)c3cccn4nccc34)nc21

WIL-UNI-2a57d06c-41
0.225

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CCC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-40
0.225

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.224

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CC(C)(NC(=O)c1nc(S(C)(=O)=O)n2ccccc12)c1ccc(Cl)c(Cl)c1

UNK-UNK-2ede4078-48
0.224

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Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-74
0.223

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.223

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CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3cncnc3)c(C)nc21

MAR-TRE-e82e6c98-42
0.222

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CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.222

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.222

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Cc1nc2sccn2c1CN(C)C(=O)c1cn2ccccc2n1

WIL-UNI-d4749f31-33
0.220

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COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1

MAR-TRE-7f7bb9f0-79
0.220

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O=C1NCC(C(=O)Nc2cnn3ccccc23)c2cc(Cl)ccc21

EDJ-MED-dd2a8363-1
0.219

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.218

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O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1cnn2ccncc12

JUL-TUD-06b2044f-96
0.217

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.216

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CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21

BAR-COM-4e090d3a-51
0.216

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.215

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.214

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.214

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CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.212

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.212

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.211

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Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1

MAT-POS-fa06b69f-3
0.210

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Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1

TAT-ENA-80bfd3e5-4
0.210

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.210

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Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.208

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.208

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.207

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.207

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-8ed8d9ec-13
0.207

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-a3de0cb1-9
0.207

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.206

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.206

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CCOc1ncccc1CNC(=O)c1cnc2cccc(C)n2c1=O

MAR-TRE-c8530538-37
0.205

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CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.204

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Cc1cn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-42
0.204

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.204

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.204

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.204

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N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.204

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.204

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O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1

MAR-TRE-66ac689e-53
0.204

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Cc1nc2c(C(=O)NC(=O)c3cncnc3)cnn2c(C)c1CCC(=O)O

MAR-TRE-a9136c7b-18
0.204

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COc1ccc(N(Cc2ccsc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-10
0.203

View
COC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-64
0.202

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Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C

JAG-UCB-a3ef7265-5
0.202

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.202

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.202

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Cc1nc2ccc(C(=O)Nc3nn4cnnc4s3)cc2nc1C

WIL-UNI-2a57d06c-23
0.202

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CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C

DOU-UNK-b5326f8f-2
0.202

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.202

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.202

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.202

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2C)c2cccnc21

MAR-TRE-74c6519b-78
0.202

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.202

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Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-a3de0cb1-6
0.202

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.202

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Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3ccccc3Cl)c3ncccc32)cc1

MAR-TRE-f6f5f473-61
0.202

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O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.200

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Cc1nc2c(C(=O)NC(=O)c3cncnc3)ncn2c(C)c1CCC(=O)O

MAR-TRE-a9136c7b-50
0.200

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.200

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.200

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Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1

WIL-UNI-2a57d06c-44
0.200

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CCOC(CNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-66
0.200

View
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.200

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CCNc1nc(C)c(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)s1

MAT-POS-ea426761-107
0.200

View
CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.200

View
Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.200

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.200

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.200

View
CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-33
0.200

View
CCN1Cc2nc(OC)c(CNC(=O)c3cnc(C)[nH]c3=O)cc2C1=O

MAR-TRE-c8530538-27
0.198

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Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.198

View
Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.198

View
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-5
0.198

View
O=C(Nc1nn2cnnc2s1)c1csc(-c2ccccc2)n1

WIL-UNI-d4749f31-9
0.198

View
CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.198

View
C=CC(=O)n1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-10dfa458-36
0.198

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.198

View
CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.198

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Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C

MAR-TRE-be9ff7d2-11
0.198

View
Cc1nc(-c2ccccc2)c(NC(=O)C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)s1

JAR-IMP-ed466bb3-10
0.197

View
Cc1nc(C)c(CC(=O)NC(C)c2cnn(-c3ccccn3)c2C)c(=O)[nH]1

MAR-TRE-c8530538-96
0.197

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CSc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-3
0.197

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Discussion:

Contributor: William McCorkindale, University of Cambridge - Thu, 17 Jun 2021 00:22:20 +0000